q3::AtomicForcesContributions Struct Reference

Per-contribution force breakdown (Ry/bohr). More...

#include <contributions.hpp>

Public Attributes
std::vector< Vector3D >	augmentation
std::vector< Vector3D >	core_correction
std::vector< Vector3D >	dispersion
std::vector< Vector3D >	ewald
std::vector< Vector3D >	hubbard
std::vector< Vector3D >	local
std::vector< Vector3D >	nonlocal

Detailed Description

Per-contribution force breakdown (Ry/bohr).

Definition at line 22 of file contributions.hpp.

Member Data Documentation

augmentation

std::vector<Vector3D> q3::AtomicForcesContributions::augmentation

Definition at line 27 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

core_correction

std::vector<Vector3D> q3::AtomicForcesContributions::core_correction

Definition at line 26 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

dispersion

std::vector<Vector3D> q3::AtomicForcesContributions::dispersion

Definition at line 28 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

ewald

std::vector<Vector3D> q3::AtomicForcesContributions::ewald

Definition at line 24 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

hubbard

std::vector<Vector3D> q3::AtomicForcesContributions::hubbard

Definition at line 29 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

local

std::vector<Vector3D> q3::AtomicForcesContributions::local

Definition at line 23 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

nonlocal

std::vector<Vector3D> q3::AtomicForcesContributions::nonlocal

Definition at line 25 of file contributions.hpp.

Referenced by q3::SelfConsistentFieldFlavor::record_forces().

---

The documentation for this struct was generated from the following file:

• src/layer_5_properties/forces/planewave/contributions.hpp